Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70960167

Structure

InChI Key QBOIGWDDFIREJQ-UHFFFAOYSA-N
Smiles OC(C)CC(OC)OC
InChI
InChI=1/C6H14O3/c1-5(7)4-6(8-2)9-3/h5-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O3
Molecular Weight 134.09
AlogP 0.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.69
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 39562-58-8
NORMAN SUSDAT
PubChem 3016088